1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C28H46N4O2 — CID 118586548

IUPAC1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESC=C(C)C(=C(C)C)c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1
InChIInChI=1S/C28H46N4O2/c1-19(2)26(20(3)4)28-30-25(23(7)34-28)18-31-13-9-24(10-14-31)27(33)29-11-8-12-32-16-21(5)15-22(6)17-32/h21-22,24H,1,8-18H2,2-7H3,(H,29,33)/t21-,22+
InChIKeyNYDONRFBGNKOJV-SZPZYZBQSA-N
MW470.70 g/mol
LogP5.05
Rot. Bonds9

About 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 118586548) has the molecular formula C28H46N4O2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID118586548
Molecular FormulaC28H46N4O2
Molecular Weight470.70 g/mol
Exact Mass470.36
IUPAC Name1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESC=C(C)C(=C(C)C)c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1
InChIInChI=1S/C28H46N4O2/c1-19(2)26(20(3)4)28-30-25(23(7)34-28)18-31-13-9-24(10-14-31)27(33)29-11-8-12-32-16-21(5)15-22(6)17-32/h21-22,24H,1,8-18H2,2-7H3,(H,29,33)/t21-,22+
InChIKeyNYDONRFBGNKOJV-SZPZYZBQSA-N
XLogP5.05
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 118586548) is 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is C=C(C)C(=C(C)C)c1nc(CN2CCC(C(=O)NCCCN3C[C@H](C)C[C@H](C)C3)CC2)c(C)o1.
What is the InChIKey of 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is NYDONRFBGNKOJV-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H46N4O2/c1-19(2)26(20(3)4)28-30-25(23(7)34-28)18-31-13-9-24(10-14-31)27(33)29-11-8-12-32-16-21(5)15-22(6)17-32/h21-22,24H,1,8-18H2,2-7H3,(H,29,33)/t21-,22+.
What are the key properties of 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 470.70 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dimethylpenta-1,3-dien-3-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 118586548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).